PREDICTION OF α,β-UNSATURATED ALDEHYDES FROM STRUCTURE FOR ACUTE AQUATIC TOXICITY
Yana K. Koleva, Assen Zlatarov · 2010
Chemical category formation and the use of read-across to fill data gaps are seen as crucial methods for the risk assessment of chemicals under the REACH legislation. Such methods are especially important if the goal of reducing the number of experimental animals used in toxicological testing is going to be met. One of the crucial steps in the development of a chemical category is the definition of the applicability domain of the category in terms of the types of chemicals that should be included in the category. The aim of this study was to form a “category” of α,β-unsaturated aldehydes, assumed to act by a common mechanism of action (Michael-type nucleophilic addition). This toxicologically and mechanistically important category was formed on the premise of quantitative structure-activity relationships. The acute aquatic toxicities to Pimephales promelas of compounds within the category were obtained in an effort to investigate approaches for read-across. The results indicate that a category for prediction can be formed that allows structural information and boundaries to be elucidated.